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Compound Detail

CHEMBL4864027

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Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864027
Phase Preclinical
Structure Type MOL
InChI Key YTQRBAXLTKDECT-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.03
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F2N5O3
MW 447.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.68

Activity Summary

Ki 6 meas. best 9.1
IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Ki 9.1 9.1 0.8 1
Bromodomain-containing protein 9
CHEMBL3108640
 Ki 7.4 7.4 39.8 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 IC50 7.4 7.4 39.8 1
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.1 6.1 794.3 1
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 Ki 6.0 6.0 1000.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Ki 6.0 6.0 1000.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.3 5.3 5011.9 1
Peregrin
CHEMBL3132741
 Ki 5.3 5.3 5011.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.4 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription initiation factor TFIID subunit 1 Ki = 0.7943 nM 9.1 Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) ... 34413961
Transcription initiation factor TFIID subunit 1 IC50 = 39.81 nM 7.4 Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay 34413961
Bromodomain-containing protein 9 Ki = 39.81 nM 7.4 Inhibition of human partial length BRD9 (R130 to V259 residues) expressed in bac... 34413961
Bromodomain-containing protein 4 Ki = 794.33 nM 6.1 Inhibition of human partial length BRD4 BD2 (K333 to E460 residues) expressed in... 34413961
Bromodomain adjacent to zinc finger domain protein 2B Ki = 1000.0 nM 6.0 Inhibition of human partial length BAZ2B (S2054 to S2168 residues) expressed in ... 34413961
Chromatin remodeling regulator CECR2 Ki = 1000.0 nM 6.0 Inhibition of human partial length CECR2 (P423 to D543 residues) expressed in ba... 34413961
Bromodomain-containing protein 4 IC50 = 5011.87 nM 5.3 Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay 34413961
Peregrin Ki = 5011.87 nM 5.3 Inhibition of human partial length BRPF1 (E627 to G740 residues) expressed in ba... 34413961

Literature References

PubMed DOI Target Context # Activities
34413961 10.1021/acsmedchemlett.1c00294 Unchecked 6
34413961 10.1021/acsmedchemlett.1c00294 Bromodomain-containing protein 4 4
34413961 10.1021/acsmedchemlett.1c00294 Transcription initiation factor TFIID subunit 1 3
34413961 10.1021/acsmedchemlett.1c00294 No relevant target 2
34413961 10.1021/acsmedchemlett.1c00294 ADMET 2
34413961 10.1021/acsmedchemlett.1c00294 Bromodomain adjacent to zinc finger domain protein 2B 1
34413961 10.1021/acsmedchemlett.1c00294 Bromodomain-containing protein 9 1
34413961 10.1021/acsmedchemlett.1c00294 Chromatin remodeling regulator CECR2 1
34413961 10.1021/acsmedchemlett.1c00294 Peregrin 1
34413961 10.1021/acsmedchemlett.1c00294 ATPase family AAA domain-containing protein 2 1

Data from ChEMBL 36 via Core Engine